Dynamics of Water Dissociative Chemisorption on Ni(111): Effects of Impact Sites and Incident Angles
Bin Jiang,Hua Guo +1 more
TLDR
It is shown that the reactivity depends on the site of impact in a complex fashion controlled by the topography of the potential energy surface rather than the barrier height alone, as predicted by the recently proposed sudden vector projection model.Abstract:
The dissociative chemisorption of water on rigid Ni(111) is investigated using a quasiclassical trajectory method on a nine-dimensional global potential energy surface based on a faithful permutation invariant fit of $\ensuremath{\sim}25\text{ }000$ density functional theory points. This full-dimensional model not only confirms the validity of our earlier reduced-dimensional model with 6 degrees of freedom, but also allows the examination of the influence of impact sites and incident angles. It is shown that the reactivity depends on the site of impact in a complex fashion controlled by the topography of the potential energy surface rather than the barrier height alone. In addition, the reaction is promoted by momenta both parallel and perpendicular to the surface, as predicted by the recently proposed sudden vector projection model.read more
Citations
More filters
Journal ArticleDOI
Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach
Bin Jiang,Jun Li,Hua Guo +2 more
TL;DR: This Review discusses the recent work on a new potential-fitting approach based on artificial neural networks, which are ultra-flexible in representing any multidimensional real functions, and its applications to the construction of multi-dimensional potential energy surfaces in many gas phase and gas–surface systems.
Journal ArticleDOI
Machine Learning for Electronically Excited States of Molecules.
TL;DR: In this article, a review of machine learning for excited states of molecules is presented, focusing on not only how machine learning is employed to speed up such excited-state simulations but also how this branch of artificial intelligence can be used to advance this exciting research field in all its aspects.
Journal ArticleDOI
Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity
TL;DR: In this review, recent progress in constructing high-dimensional potential energy surfaces for polyatomic molecules interacting with transition metal surfaces based on the plane-wave density functional theory and in quantum dynamical studies of dissociative chemisorption on these potentialEnergy surfaces are summarized.
Journal ArticleDOI
Machine Learning for Chemical Reactions.
TL;DR: Machine learning techniques applied to chemical reactions have a long history as discussed by the authors and can be used to handle problems that are formally intractable using conventional approaches, such as exhaustive characterization of state-to-state information in reactive collisions.
Journal ArticleDOI
Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction.
Francesco Nattino,Davide Migliorini,Geert-Jan Kroes,Eric Dombrowski,Eric A. High,Daniel R. Killelea,A. L. Utz +6 more
TL;DR: The specific reaction parameter (SRP) approach to density functional theory with ab initio molecular dynamics (AIMD) extends the ability to model reactions with metals with quantitative accuracy from only the lightest reactant, H2, to essentially all molecules.
References
More filters
Book
CRC Handbook of Chemistry and Physics
TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
Encyclopedia of computational chemistry
Peter R. Schreiner,Norman L. Allinger,Terry W. Clark,Johann Gasteiger,Peter A. Kollman,Henry F. Schaefer +5 more
Neural Networks In Chemical Reaction Dynamics
TL;DR: The neural networks in chemical reaction dynamics is universally compatible with any devices to read and is available in the digital library an online access to it is set as public so you can get it instantly.
Related Papers (5)
Vibrationally promoted dissociation of water on Ni(111).
Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more